CID 3086420

Dtxsid00888749

Structural Information

Molecular Formula
C14H28O4
SMILES
CCCC[C@@H](CC)C(=O)OOC(C)(C)C[C@@H](C)O
InChI
InChI=1S/C14H28O4/c1-6-8-9-12(7-2)13(16)17-18-14(4,5)10-11(3)15/h11-12,15H,6-10H2,1-5H3/t11-,12-/m1/s1
InChIKey
BLWCFLZFCPRTNV-VXGBXAGGSA-N
Compound name
[(4R)-4-hydroxy-2-methylpentan-2-yl] (2R)-2-ethylhexaneperoxoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

53
Patents

260.19876 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.20604 166.4
[M+Na]+ 283.18798 170.0
[M-H]- 259.19148 164.3
[M+NH4]+ 278.23258 182.6
[M+K]+ 299.16192 170.0
[M+H-H2O]+ 243.19602 161.2
[M+HCOO]- 305.19696 182.8
[M+CH3COO]- 319.21261 197.8
[M+Na-2H]- 281.17343 166.0
[M]+ 260.19821 171.5
[M]- 260.19931 171.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.